1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid

C16H11F3N2O4 — CID 155595340

IUPAC1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc2c(c(-c3ccccc3OCC(F)(F)F)n1)CNC2=O
InChIInChI=1S/C16H11F3N2O4/c17-16(18,19)7-25-12-4-2-1-3-8(12)13-10-6-20-14(22)9(10)5-11(21-13)15(23)24/h1-5H,6-7H2,(H,20,22)(H,23,24)
InChIKeyIDRATZYWNHUUPL-UHFFFAOYSA-N
MW352.27 g/mol
LogP2.63
Rot. Bonds4

About 1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid

1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid (PubChem CID 155595340) has the molecular formula C16H11F3N2O4 and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid
PubChem CID155595340
Molecular FormulaC16H11F3N2O4
Molecular Weight352.27 g/mol
Exact Mass352.07
IUPAC Name1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc2c(c(-c3ccccc3OCC(F)(F)F)n1)CNC2=O
InChIInChI=1S/C16H11F3N2O4/c17-16(18,19)7-25-12-4-2-1-3-8(12)13-10-6-20-14(22)9(10)5-11(21-13)15(23)24/h1-5H,6-7H2,(H,20,22)(H,23,24)
InChIKeyIDRATZYWNHUUPL-UHFFFAOYSA-N
XLogP2.63
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595479
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
1-phenyl-2-(2,2,2-trifluoroethoxy)benzene
CID 86122224
2,6-bis(2,2,2-trifluoroethoxy)benzoic acid
CID 21493157
6-[2-fluoro-5-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide
CID 11690315
2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405417
4-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 134627368
4-[4-(2-cyclopropylquinolin-4-yl)oxybutoxy]-2,3-dihydroisoindol-1-one
CID 175717349
2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 91124841
2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595447
4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylic acid
CID 141155636
N-tert-butyl-6-methoxy-8-[2-(2,2,2-trifluoroethoxy)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 174167775

Frequently Asked Questions

What is the IUPAC name of 1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid?
The IUPAC name of 1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid (CID 155595340) is 1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid?
The canonical SMILES for 1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid is O=C(O)c1cc2c(c(-c3ccccc3OCC(F)(F)F)n1)CNC2=O.
What is the InChIKey of 1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid?
The InChIKey is IDRATZYWNHUUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4/c17-16(18,19)7-25-12-4-2-1-3-8(12)13-10-6-20-14(22)9(10)5-11(21-13)15(23)24/h1-5H,6-7H2,(H,20,22)(H,23,24).
What are the key properties of 1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid?
1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid has a molecular weight of 352.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 155595340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).